Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

H. Nakai; Y. Yamauchi; A. Nakata; T. Baba; H. Takahashi

doi:10.1063/1.1592792

Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

H. Nakai^*, Y. Yamauchi, A. Nakata, T. Baba, H. Takahashi

^*この研究の対応する著者

先進理工学部

研究成果: Article › 査読

12 被引用数 (Scopus)

抄録

Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T₁ state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T₁ state leads to a crossing between the S₀ and T₁ states. The reactivity of 8-MOP in the T₁ state was also shown to be different from other species.

本文言語	English
ページ（範囲）	4223-4228
ページ数	6
ジャーナル	Journal of Chemical Physics
巻	119
号	8
DOI	https://doi.org/10.1063/1.1592792
出版ステータス	Published - 2003 8月 22

ASJC Scopus subject areas

物理学および天文学（全般）
物理化学および理論化学

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10.1063/1.1592792

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AU - Nakai, H.

AU - Yamauchi, Y.

AU - Nakata, A.

AU - Baba, T.

AU - Takahashi, H.

PY - 2003/8/22

Y1 - 2003/8/22

N2 - Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

AB - Ab initio molecular dynamics (AIMD) simulations of psoralen, 5-MOP, and 8-MOP in the T1 state were carried out. A remarkable difference was found in the AIMD simulation of 8-MOP. By comparing with the results of psoralen and 5-MOP, the geometrical relaxation of 8-MOP in the T1 state leads to a crossing between the S0 and T1 states. The reactivity of 8-MOP in the T1 state was also shown to be different from other species.

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Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

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